来自高通量搜索的新磁拓材料
Iñigo Robredo1,2,3, Yuanfeng Xu4, Yi Jiang2
1Luxembourg Institute of Science and Technology (LIST), Avenue des Hauts-Fourneaux 5, L-4362 Esch/Alzette, Luxembourg.
Science advances
|October 31, 2025
概括
我们使用高通量计算确定了250种新的拓磁性材料,使数据库翻了一番. 这些材料表现出各种各样的拓相,包括新型半金属和绝缘体.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 材料科学 材料科学 材料科学
- 量子材料是一种量子材料.
背景情况:
- 拓磁性材料对于下一代电子产品至关重要.
- 现有的数据库缺乏全面的,经过实验验证的磁性结构.
- 高通量选对于发现新型量子材料至关重要.
研究的目的:
- 将拓磁性材料数据库扩展为新的实验报告结构.
- 通过第一原则计算来识别新的拓磁性材料.
- 将拓性质描述为哈伯德U参数的函数.
主要方法:
- 来自MAGNDATA的522个新的磁性结构的高通量计算选.
- 第一个原则电子结构计算.
- 拓特征取决于哈伯德U参数和旋转轨道合 (SOC).
主要成果:
- 发现了250种拓上非平凡的磁性材料,占选集的47.89%.
- 识别各种各样的拓相,包括节点线半金属,拓绝缘体,axion绝缘体,韦尔半金属和对称强化的半金属.
- 详细分析了五种示例材料:Mn2AlB2,CaMnSi,UAsS,CsMnF4和FeCr2S4,这些材料具有独特的拓特性.
结论:
- 这项研究显著扩大了已知的拓磁性材料的目录.
- 这些发现为新的量子现象的实验实现和应用提供了基础.
- 该方法使磁系统中复杂的拓相的有效发现成为可能.
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